MMsINC Database Search


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MMsINC code: MMs00946476

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

Oc1ccc(cc1)C1n2c3c(nc2NC(C)=C1C(OCC)=O)cccc3

InChI:

InChI=1/C20H19N3O3/c1-3-26-19(25)17-12(2)21-20-22-15-6-4-5-7-16(15)23(20)18(17)13-8-10-14(24)11-9-13/h4-11,18,24H,3H2,1-2H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6072 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.97528	SlogP: 3.6894	Reactive groups: 0

Topological Properties
Globularity: 0.152951	Sterimol/B1: 3.80088	Sterimol/B2: 4.62274	Sterimol/B3: 5.91816
Sterimol/B4: 6.14758	Sterimol/L: 15.9358

Surface and Volume Properties
Accessible surface: 587.507	Positive charged surface: 356.998	Negative charged surface: 230.509	Volume: 330.5
Hydrophobic surface: 428.705	Hydrophilic surface: 158.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.